2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile

C19H17N5O — CID 169397662

IUPAC2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C19H17N5O/c20-12-16-17(23-19(22)24-18(16)21)14-7-4-8-15(11-14)25-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10H2,(H4,21,22,23,24)
InChIKeyYOJVLLXYPRKGIW-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.80
Rot. Bonds5

About 2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169397662) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile
PubChem CID169397662
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C19H17N5O/c20-12-16-17(23-19(22)24-18(16)21)14-7-4-8-15(11-14)25-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10H2,(H4,21,22,23,24)
InChIKeyYOJVLLXYPRKGIW-UHFFFAOYSA-N
XLogP2.80
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile (CID 169397662) is 2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of 2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is YOJVLLXYPRKGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c20-12-16-17(23-19(22)24-18(16)21)14-7-4-8-15(11-14)25-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10H2,(H4,21,22,23,24).
What are the key properties of 2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).